3,7-dimethyl-8-[2-oxidanylidene-2-(4-phenylphenyl)ethyl]sulfanyl-purine-2,6-dione

Systemtic Name: 3,7-dimethyl-8-[2-oxidanylidene-2-(4-phenylphenyl)ethyl]sulfanyl-purine-2,6-dione Openeye Name: 3,7-dimethyl-8-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-purine-2,6-dione CAS Name: 3,7-dimethyl-8-[[2-oxo-2-(4-phenylphenyl)ethyl]thio]purine-2,6-dione IUPAC Name: 3,7-dimethyl-8-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylpurine-2,6-dione Traditional Name: 8-[[2-keto-2-(4-phenylphenyl)ethyl]thio]-3,7-dimethyl-xanthine Formula: C21H18N4O3S MolecularWeight: 406.45762

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1SCC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)N(C(=O)NC2=O)C

Isomeric SMILES

CN1C2=C(N=C1SCC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)N(C(=O)NC2=O)C

InChI

InChI=1S/C21H18N4O3S/c1-24-17-18(25(2)20(28)23-19(17)27)22-21(24)29-12-16(26)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,23,27,28)